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ENAMINE-ZINC03226635

 MMsINC code: MMs01316484
Type: Neutral
Formula: C24H20F3N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NCCc1c2c([nH]c1
)cccc2
InChI:   InChI=1/C24H20F3N3O3S/c25-24(26,27)18-6-4-7-19(14-18)30-34(32,33)20-8-3-5-16(13-20)23(31)28-12-11-17-15-29-22-10-2-1-9-21(17)22/h1-10,13-15,29-30H,11-12H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.502 g/mol  logS: -6.36867  SlogP: 5.27147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780672  Sterimol/B1: 3.22469  Sterimol/B2: 3.89688  Sterimol/B3: 5.39602
  Sterimol/B4: 7.77589  Sterimol/L: 17.7691 
 
 Surface and Volume Properties
  Accessible surface: 737.499  Positive charged surface: 348.772  Negative charged surface: 384.008  Volume: 413.375
  Hydrophobic surface: 466.667  Hydrophilic surface: 270.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.